2-naphthalen-1-yl-N-[2,2,2-trichloro-1-[(4-nitrophenyl)carbamoyl-sulfanylamino]ethyl]acetamide

C21H17Cl3N4O4S — CID 87810415

IUPAC2-naphthalen-1-yl-N-[2,2,2-trichloro-1-[(4-nitrophenyl)carbamoyl-sulfanylamino]ethyl]acetamide
SMILESO=C(Cc1cccc2ccccc12)NC(N(S)C(=O)Nc1ccc([N+](=O)[O-])cc1)C(Cl)(Cl)Cl
InChIInChI=1S/C21H17Cl3N4O4S/c22-21(23,24)19(27(33)20(30)25-15-8-10-16(11-9-15)28(31)32)26-18(29)12-14-6-3-5-13-4-1-2-7-17(13)14/h1-11,19,33H,12H2,(H,25,30)(H,26,29)
InChIKeyWCFUKBCDOPGSMX-UHFFFAOYSA-N
MW527.82 g/mol
LogP5.48
Rot. Bonds6

About 2-naphthalen-1-yl-N-[2,2,2-trichloro-1-[(4-nitrophenyl)carbamoyl-sulfanylamino]ethyl]acetamide

2-naphthalen-1-yl-N-[2,2,2-trichloro-1-[(4-nitrophenyl)carbamoyl-sulfanylamino]ethyl]acetamide (PubChem CID 87810415) has the molecular formula C21H17Cl3N4O4S and a molecular weight of 527.82 g/mol. Its IUPAC name is 2-naphthalen-1-yl-N-[2,2,2-trichloro-1-[(4-nitrophenyl)carbamoyl-sulfanylamino]ethyl]acetamide.

Molecular Properties

Compound Name2-naphthalen-1-yl-N-[2,2,2-trichloro-1-[(4-nitrophenyl)carbamoyl-sulfanylamino]ethyl]acetamide
PubChem CID87810415
Molecular FormulaC21H17Cl3N4O4S
Molecular Weight527.82 g/mol
Exact Mass526.00
IUPAC Name2-naphthalen-1-yl-N-[2,2,2-trichloro-1-[(4-nitrophenyl)carbamoyl-sulfanylamino]ethyl]acetamide
SMILESO=C(Cc1cccc2ccccc12)NC(N(S)C(=O)Nc1ccc([N+](=O)[O-])cc1)C(Cl)(Cl)Cl
InChIInChI=1S/C21H17Cl3N4O4S/c22-21(23,24)19(27(33)20(30)25-15-8-10-16(11-9-15)28(31)32)26-18(29)12-14-6-3-5-13-4-1-2-7-17(13)14/h1-11,19,33H,12H2,(H,25,30)(H,26,29)
InChIKeyWCFUKBCDOPGSMX-UHFFFAOYSA-N
XLogP5.48
TPSA104.58 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.82
LogP ≤ 55.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

1-(naphthalen-1-ylmethyl)-3-(4-nitrophenyl)urea
CID 112840095
1-naphthalen-1-yl-3-(4-nitrophenyl)urea
CID 5086557
(E)-N'-(2-naphthalen-1-ylacetyl)-3-(4-nitrophenyl)prop-2-enehydrazide
CID 17187055
N-[3-hydroxy-1-[4-(4-nitrophenyl)piperazin-1-yl]-1-oxopropan-2-yl]-2-naphthalen-1-ylacetamide
CID 4191749
2-[[(2-naphthalen-1-ylacetyl)amino]methyl]-4-nitrophenolate
CID 8699845
2-[2-(aminomethyl)phenyl]-N-(4-nitrophenyl)acetamide
CID 81311332
2-[[(1S)-1-naphthalen-1-ylethyl]amino]-N-(4-nitrophenyl)acetamide
CID 9397574
2-N-naphthalen-1-yl-1-N-(4-nitrophenyl)benzene-1,2-dicarboxamide
CID 6610544
2-[3-(dimethylcarbamoylamino)phenyl]-N-(4-nitrophenyl)acetamide
CID 54274791
2-naphthalen-1-yl-N-[(1R)-2,2,2-trichloro-1-[(4-methoxy-2-nitrophenyl)carbamothioylamino]ethyl]acetamide
CID 9499773
2-naphthalen-1-yl-N-[4-(propan-2-ylcarbamoylamino)phenyl]acetamide
CID 38175338
1-hydroxy-N-(4-nitrophenyl)naphthalene-2-carboxamide
CID 3352872

Frequently Asked Questions

What is the IUPAC name of 2-naphthalen-1-yl-N-[2,2,2-trichloro-1-[(4-nitrophenyl)carbamoyl-sulfanylamino]ethyl]acetamide?
The IUPAC name of 2-naphthalen-1-yl-N-[2,2,2-trichloro-1-[(4-nitrophenyl)carbamoyl-sulfanylamino]ethyl]acetamide (CID 87810415) is 2-naphthalen-1-yl-N-[2,2,2-trichloro-1-[(4-nitrophenyl)carbamoyl-sulfanylamino]ethyl]acetamide.
What is the SMILES notation for 2-naphthalen-1-yl-N-[2,2,2-trichloro-1-[(4-nitrophenyl)carbamoyl-sulfanylamino]ethyl]acetamide?
The canonical SMILES for 2-naphthalen-1-yl-N-[2,2,2-trichloro-1-[(4-nitrophenyl)carbamoyl-sulfanylamino]ethyl]acetamide is O=C(Cc1cccc2ccccc12)NC(N(S)C(=O)Nc1ccc([N+](=O)[O-])cc1)C(Cl)(Cl)Cl.
What is the InChIKey of 2-naphthalen-1-yl-N-[2,2,2-trichloro-1-[(4-nitrophenyl)carbamoyl-sulfanylamino]ethyl]acetamide?
The InChIKey is WCFUKBCDOPGSMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17Cl3N4O4S/c22-21(23,24)19(27(33)20(30)25-15-8-10-16(11-9-15)28(31)32)26-18(29)12-14-6-3-5-13-4-1-2-7-17(13)14/h1-11,19,33H,12H2,(H,25,30)(H,26,29).
What are the key properties of 2-naphthalen-1-yl-N-[2,2,2-trichloro-1-[(4-nitrophenyl)carbamoyl-sulfanylamino]ethyl]acetamide?
2-naphthalen-1-yl-N-[2,2,2-trichloro-1-[(4-nitrophenyl)carbamoyl-sulfanylamino]ethyl]acetamide has a molecular weight of 527.82 g/mol, XLogP of 5.48, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-naphthalen-1-yl-N-[2,2,2-trichloro-1-[(4-nitrophenyl)carbamoyl-sulfanylamino]ethyl]acetamide is sourced from PubChem (CID 87810415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).